[Pw_forum] question on structurerelax

[Malgorzata Wierzbowska]

On Mon, 27 Nov 2006, Stefano Baroni wrote:

> which system?
> we are decent physicists/chemists, but very poor as psychics ;-)
> S.


  I don't know what it means "psychics" but for sure
we are all  "psychopatic" because one of professors said:
"Who works with legs has sic legs,
who works with a head has a sic head".

  Gosia



>
> On Nov 27, 2006, at 12:23 PM, Guoying Gao wrote:
>
>> Dear everyone,
>>     When I did scf calculation with experimental parameters
>> (experimental pressure 80GPa), the output file gave P=164GPa, the bond
>> length is near equivalent to that of experiment, why so large diverge
>> in pressure?
>> Anyone who knows the reason is welcomed. Thanks in advance.
>> 
>>                            gao
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>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
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>
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>
>